3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide

C18H11ClF4N2O2S2 — CID 123174762

IUPAC3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)CC(=NNC(=O)c2sc3cc(F)ccc3c2Cl)C(F)(F)F)s1
InChIInChI=1S/C18H11ClF4N2O2S2/c1-8-2-5-12(28-8)11(26)7-14(18(21,22)23)24-25-17(27)16-15(19)10-4-3-9(20)6-13(10)29-16/h2-6H,7H2,1H3,(H,25,27)
InChIKeyVWZUEGWVPNJMTC-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.98
Rot. Bonds5

About 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide (PubChem CID 123174762) has the molecular formula C18H11ClF4N2O2S2 and a molecular weight of 462.88 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
PubChem CID123174762
Molecular FormulaC18H11ClF4N2O2S2
Molecular Weight462.88 g/mol
Exact Mass461.99
IUPAC Name3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)CC(=NNC(=O)c2sc3cc(F)ccc3c2Cl)C(F)(F)F)s1
InChIInChI=1S/C18H11ClF4N2O2S2/c1-8-2-5-12(28-8)11(26)7-14(18(21,22)23)24-25-17(27)16-15(19)10-4-3-9(20)6-13(10)29-16/h2-6H,7H2,1H3,(H,25,27)
InChIKeyVWZUEGWVPNJMTC-UHFFFAOYSA-N
XLogP5.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide (CID 123174762) is 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide is Cc1ccc(C(=O)CC(=NNC(=O)c2sc3cc(F)ccc3c2Cl)C(F)(F)F)s1.
What is the InChIKey of 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is VWZUEGWVPNJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O2S2/c1-8-2-5-12(28-8)11(26)7-14(18(21,22)23)24-25-17(27)16-15(19)10-4-3-9(20)6-13(10)29-16/h2-6H,7H2,1H3,(H,25,27).
What are the key properties of 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123174762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).